N-(3-nitrophenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide

C13H9N3O5S2 — CID 46506200

IUPACN-(3-nitrophenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide
SMILESO=c1[nH]c2ccc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)cc2s1
InChIInChI=1S/C13H9N3O5S2/c17-13-14-11-5-4-10(7-12(11)22-13)23(20,21)15-8-2-1-3-9(6-8)16(18)19/h1-7,15H,(H,14,17)
InChIKeyFWVIVYOSFMDPFP-UHFFFAOYSA-N
MW351.37 g/mol
LogP2.30
Rot. Bonds4

About N-(3-nitrophenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide

N-(3-nitrophenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide (PubChem CID 46506200) has the molecular formula C13H9N3O5S2 and a molecular weight of 351.37 g/mol. Its IUPAC name is N-(3-nitrophenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide
PubChem CID46506200
Molecular FormulaC13H9N3O5S2
Molecular Weight351.37 g/mol
Exact Mass351.00
IUPAC NameN-(3-nitrophenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide
SMILESO=c1[nH]c2ccc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)cc2s1
InChIInChI=1S/C13H9N3O5S2/c17-13-14-11-5-4-10(7-12(11)22-13)23(20,21)15-8-2-1-3-9(6-8)16(18)19/h1-7,15H,(H,14,17)
InChIKeyFWVIVYOSFMDPFP-UHFFFAOYSA-N
XLogP2.30
TPSA122.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonylamino]phenyl]prop-2-enoic acid
CID 166397291
N-(3-fluoro-4-methylphenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide
CID 5207630
3-chloro-4-methyl-5-nitro-N-(2-oxo-3H-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 75534001
3-[(4-chlorophenyl)methyl]-N-(3-nitrophenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100751319
6-nitro-3H-1,3-benzothiazol-2-one;propane
CID 144618967
[3-[(3-nitrophenyl)sulfonylamino]phenyl]boronic acid
CID 52940009
5-bromo-N-(3-nitrophenyl)thiophene-2-sulfonamide
CID 2198378
3-amino-4-methoxy-N-(3-nitrophenyl)benzenesulfonamide
CID 22759589
N-(3-nitrophenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 16615772
N-(3-nitrophenyl)thiophene-2-sulfonamide
CID 768865
3-[(3-nitrophenyl)sulfonylamino]benzoate
CID 7452082
N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 4647141

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-(3-nitrophenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide (CID 46506200) is N-(3-nitrophenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-(3-nitrophenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-(3-nitrophenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide is O=c1[nH]c2ccc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)cc2s1.
What is the InChIKey of N-(3-nitrophenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide?
The InChIKey is FWVIVYOSFMDPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O5S2/c17-13-14-11-5-4-10(7-12(11)22-13)23(20,21)15-8-2-1-3-9(6-8)16(18)19/h1-7,15H,(H,14,17).
What are the key properties of N-(3-nitrophenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide?
N-(3-nitrophenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide has a molecular weight of 351.37 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 46506200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).